methyl 2-(4-aminophenyl)sulfanylpentanoate

C12H17NO2S — CID 90180068

IUPACmethyl 2-(4-aminophenyl)sulfanylpentanoate
SMILESCCCC(Sc1ccc(N)cc1)C(=O)OC
InChIInChI=1S/C12H17NO2S/c1-3-4-11(12(14)15-2)16-10-7-5-9(13)6-8-10/h5-8,11H,3-4,13H2,1-2H3
InChIKeyCVEONKTWMLGWLO-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.70
Rot. Bonds5

About methyl 2-(4-aminophenyl)sulfanylpentanoate

methyl 2-(4-aminophenyl)sulfanylpentanoate (PubChem CID 90180068) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)sulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)sulfanylpentanoate
PubChem CID90180068
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 2-(4-aminophenyl)sulfanylpentanoate
SMILESCCCC(Sc1ccc(N)cc1)C(=O)OC
InChIInChI=1S/C12H17NO2S/c1-3-4-11(12(14)15-2)16-10-7-5-9(13)6-8-10/h5-8,11H,3-4,13H2,1-2H3
InChIKeyCVEONKTWMLGWLO-UHFFFAOYSA-N
XLogP2.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate
CID 159222210
methyl 2-phenylsulfanylhexanoate
CID 12957041
ethyl 2-(4-fluorophenyl)sulfanylpentanoate
CID 79004770
methyl 2-(3,4-difluorophenyl)sulfanylhexanoate
CID 112692873
ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate
CID 83052085
methyl 2-(4-pentanoylphenyl)sulfanylbutanoate
CID 82164770
methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
CID 82164885
methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate
CID 102184120
ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate
CID 83038097
3-phenylsulfanylhexan-2-one
CID 11117277
2-(4-aminophenyl)sulfanyl-N-ethylpropanamide
CID 43299394
2-(5-amino-2-chlorophenyl)sulfanylpentanehydrazide
CID 83048344

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)sulfanylpentanoate?
The IUPAC name of methyl 2-(4-aminophenyl)sulfanylpentanoate (CID 90180068) is methyl 2-(4-aminophenyl)sulfanylpentanoate.
What is the SMILES notation for methyl 2-(4-aminophenyl)sulfanylpentanoate?
The canonical SMILES for methyl 2-(4-aminophenyl)sulfanylpentanoate is CCCC(Sc1ccc(N)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(4-aminophenyl)sulfanylpentanoate?
The InChIKey is CVEONKTWMLGWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-4-11(12(14)15-2)16-10-7-5-9(13)6-8-10/h5-8,11H,3-4,13H2,1-2H3.
What are the key properties of methyl 2-(4-aminophenyl)sulfanylpentanoate?
methyl 2-(4-aminophenyl)sulfanylpentanoate has a molecular weight of 239.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)sulfanylpentanoate is sourced from PubChem (CID 90180068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).